2-(azepane-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

C15H20N2O3S — CID 79157467

IUPAC2-(azepane-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
SMILESO=C(O)c1c(NC(=O)N2CCCCCC2)sc2c1CCC2
InChIInChI=1S/C15H20N2O3S/c18-14(19)12-10-6-5-7-11(10)21-13(12)16-15(20)17-8-3-1-2-4-9-17/h1-9H2,(H,16,20)(H,18,19)
InChIKeyOYFKKMOQBLGNND-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.34
Rot. Bonds2

About 2-(azepane-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

2-(azepane-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (PubChem CID 79157467) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-(azepane-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(azepane-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
PubChem CID79157467
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-(azepane-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
SMILESO=C(O)c1c(NC(=O)N2CCCCCC2)sc2c1CCC2
InChIInChI=1S/C15H20N2O3S/c18-14(19)12-10-6-5-7-11(10)21-13(12)16-15(20)17-8-3-1-2-4-9-17/h1-9H2,(H,16,20)(H,18,19)
InChIKeyOYFKKMOQBLGNND-UHFFFAOYSA-N
XLogP3.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(azepane-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 155536182
1-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122087759
2-(methylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 15680160
2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 759988
2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 827845
2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 3603774
2-(phenylcarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860251
2-(acetylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 21148233
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethylpiperazine-1-carboxamide
CID 2322555
2-[(5-oxopyrrolidine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 83193161
2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 68906817
4-methyl-N-[3-(piperidine-1-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]benzamide
CID 1043365

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The IUPAC name of 2-(azepane-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (CID 79157467) is 2-(azepane-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(azepane-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(azepane-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid is O=C(O)c1c(NC(=O)N2CCCCCC2)sc2c1CCC2.
What is the InChIKey of 2-(azepane-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The InChIKey is OYFKKMOQBLGNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c18-14(19)12-10-6-5-7-11(10)21-13(12)16-15(20)17-8-3-1-2-4-9-17/h1-9H2,(H,16,20)(H,18,19).
What are the key properties of 2-(azepane-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
2-(azepane-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid is sourced from PubChem (CID 79157467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).